2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile

C17H25N3O — CID 112539891

IUPAC2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCOc1ccccc1C(C#N)N1CCN(C)C(CC)C1
InChIInChI=1S/C17H25N3O/c1-4-14-13-20(11-10-19(14)3)16(12-18)15-8-6-7-9-17(15)21-5-2/h6-9,14,16H,4-5,10-11,13H2,1-3H3
InChIKeyMCXSTWAUTRPPDF-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.68
Rot. Bonds5

About 2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile

2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile (PubChem CID 112539891) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
PubChem CID112539891
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCOc1ccccc1C(C#N)N1CCN(C)C(CC)C1
InChIInChI=1S/C17H25N3O/c1-4-14-13-20(11-10-19(14)3)16(12-18)15-8-6-7-9-17(15)21-5-2/h6-9,14,16H,4-5,10-11,13H2,1-3H3
InChIKeyMCXSTWAUTRPPDF-UHFFFAOYSA-N
XLogP2.68
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile
CID 82020175
2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540347
2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile
CID 112540328
2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile
CID 84758016
2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540393
2-(3-bromo-4-hydroxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540212
2-(1,4-dimethylpiperazin-2-yl)-1-(2-ethoxyphenyl)ethanamine
CID 115415033
2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)ethanamine
CID 83979077
2-(3,4-diethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
CID 83979576
2-(2-methoxyphenyl)-2-(3-methylpiperidin-1-yl)acetonitrile
CID 84756823
2-(2,4-diethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
CID 83979822
2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid
CID 83979102

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile (CID 112539891) is 2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile is CCOc1ccccc1C(C#N)N1CCN(C)C(CC)C1.
What is the InChIKey of 2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is MCXSTWAUTRPPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-14-13-20(11-10-19(14)3)16(12-18)15-8-6-7-9-17(15)21-5-2/h6-9,14,16H,4-5,10-11,13H2,1-3H3.
What are the key properties of 2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112539891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).